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RQC-HU / dirac_caspt2 Public

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generate multiple ciroots restart file#186

Merged

kohei-noda-qcrg merged 7 commits intomainRQC-HU/dirac_caspt2:mainfrom multiple-ciroots-restartRQC-HU/dirac_caspt2:multiple-ciroots-restartCopy head branch name to clipboard

Jan 4, 2025

+4,731-64

Conversation Commits7 (7)Checks Files changed

Commits

Commits on Jan 4, 2025

gen_dcaspt2_restart: support for outputs from multiple CASPT2 calculations
kohei-noda-qcrg
committed
module_restart_file: support new restart file
kohei-noda-qcrg
committed
test: support new restart file
kohei-noda-qcrg
committed
r4dcaspt2: fix output when skipping G subspace
kohei-noda-qcrg
committed
gen_dcaspt2_restart: fix regex
kohei-noda-qcrg
committed
gen_dcaspt2_restart test: add multi cirtoos test
kohei-noda-qcrg
committed
module_restart_file: continue calculation without restart file
kohei-noda-qcrg
committed

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